Saldana, D. A.; Starck, L.; Mougin, P.; Rousseau, B.; Pidol, L.; Jeuland, N.; Creton, B. Flash Point and Cetane Number Predictions for Fuel Compounds Using Quantitative Structure Property Relationship (QSPR) Methods. Energy Fuels 2011, 25, 9, 3900–3908.
Compound
| ID: | 548 | |
|---|---|---|
| Name: | n-propyl ethanoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 288 |
experimental value |
| 290.84 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 283.99 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 281.5 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 286.22 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 285.64 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 13.46 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 7.47 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 20.11 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 24.79 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6021901 | US EPA CompTox Dashboard |